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

C23H26N4O3 — CID 71620938

IUPACN-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)cc1
InChIInChI=1S/C23H26N4O3/c1-3-29-20-10-6-19(7-11-20)27-14-22(15-27)30-21-8-4-17(5-9-21)16(2)26-23(28)18-12-24-25-13-18/h4-13,16,22H,3,14-15H2,1-2H3,(H,24,25)(H,26,28)/t16-/m0/s1
InChIKeyYPLPBSZXYGWBMD-INIZCTEOSA-N
MW406.49 g/mol
LogP3.57
Rot. Bonds8

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

N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 71620938) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
PubChem CID71620938
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
SMILESCCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)cc1
InChIInChI=1S/C23H26N4O3/c1-3-29-20-10-6-19(7-11-20)27-14-22(15-27)30-21-8-4-17(5-9-21)16(2)26-23(28)18-12-24-25-13-18/h4-13,16,22H,3,14-15H2,1-2H3,(H,24,25)(H,26,28)/t16-/m0/s1
InChIKeyYPLPBSZXYGWBMD-INIZCTEOSA-N
XLogP3.57
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.57
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-[4-[(2S)-morpholin-2-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 71087429
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2R)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442212
N-[(1S)-1-[4-[1-(4-ethoxy-2-methylphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 118730173
1-[4-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazole-4-carboxamide
CID 73442154
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-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 90429510
1-methyl-N-[(1S)-1-[4-[1-(2-propan-2-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]pyrazole-4-carboxamide
CID 91668725
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-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 91668801
N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 91668813

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide (CID 71620938) is N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide is CCOc1ccc(N2CC(Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is YPLPBSZXYGWBMD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-29-20-10-6-19(7-11-20)27-14-22(15-27)30-21-8-4-17(5-9-21)16(2)26-23(28)18-12-24-25-13-18/h4-13,16,22H,3,14-15H2,1-2H3,(H,24,25)(H,26,28)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide?
N-[(1S)-1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.57, 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-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 71620938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).