N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide

C24H28N4O3 — CID 118730173

IUPACN-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)c(C)c1
InChIInChI=1S/C24H28N4O3/c1-4-30-21-9-10-23(16(2)11-21)28-14-22(15-28)31-20-7-5-18(6-8-20)17(3)27-24(29)19-12-25-26-13-19/h5-13,17,22H,4,14-15H2,1-3H3,(H,25,26)(H,27,29)/t17-/m0/s1
InChIKeyRNYCZGJCHSEZAE-KRWDZBQOSA-N
MW420.51 g/mol
LogP3.88
Rot. Bonds8

About N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide

N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 118730173) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
PubChem CID118730173
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)c(C)c1
InChIInChI=1S/C24H28N4O3/c1-4-30-21-9-10-23(16(2)11-21)28-14-22(15-28)31-20-7-5-18(6-8-20)17(3)27-24(29)19-12-25-26-13-19/h5-13,17,22H,4,14-15H2,1-3H3,(H,25,26)(H,27,29)/t17-/m0/s1
InChIKeyRNYCZGJCHSEZAE-KRWDZBQOSA-N
XLogP3.88
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 71620938
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 73603545
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 73603546
N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide
CID 89669087
N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 91668729
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-5-carboxamide
CID 117885344
5-chloro-N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
CID 118473231
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide
CID 118473233
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 118473234
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(difluoromethyl)pyrazole-4-carboxamide
CID 118473235
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide
CID 118473237
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2,2-difluoroethyl)pyrazole-4-carboxamide
CID 118473238

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide (CID 118730173) is N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide is CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)c(C)c1.
What is the InChIKey of N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is RNYCZGJCHSEZAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-4-30-21-9-10-23(16(2)11-21)28-14-22(15-28)31-20-7-5-18(6-8-20)17(3)27-24(29)19-12-25-26-13-19/h5-13,17,22H,4,14-15H2,1-3H3,(H,25,26)(H,27,29)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 118730173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).