2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

C20H25ClN4O2 — CID 122041410

IUPAC2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NCc2cnn(-c3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C20H25ClN4O2/c21-16-3-5-18(6-4-16)25-12-15(10-23-25)9-22-17-7-19(8-17)24(13-20(26)27)11-14-1-2-14/h3-6,10,12,14,17,19,22H,1-2,7-9,11,13H2,(H,26,27)
InChIKeyHIKJDLAODNPUGZ-UHFFFAOYSA-N
MW388.90 g/mol
LogP2.94
Rot. Bonds9

About 2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 122041410) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID122041410
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NCc2cnn(-c3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C20H25ClN4O2/c21-16-3-5-18(6-4-16)25-12-15(10-23-25)9-22-17-7-19(8-17)24(13-20(26)27)11-14-1-2-14/h3-6,10,12,14,17,19,22H,1-2,7-9,11,13H2,(H,26,27)
InChIKeyHIKJDLAODNPUGZ-UHFFFAOYSA-N
XLogP2.94
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclopropylmethyl-[3-[(1-ethenylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122041579
2-[cyclopropylmethyl-[3-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122041427
2-[[3-[(4-bromophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041638
2-[cyclopropylmethyl-[3-(thiophen-3-ylmethylamino)cyclobutyl]amino]acetic acid
CID 122041559
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041592
2-[[3-[(4-chloro-3-nitrophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041557
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-cyclohexyl-1-ethylurea
CID 86970448
2-[cyclopropylmethyl-[3-[(2,3-dimethylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041681
2-[cyclopropylmethyl-[3-[(2-methylquinolin-6-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122041663
2-[cyclopropylmethyl-[3-[[2-(2-methylphenyl)phenyl]methylamino]cyclobutyl]amino]acetic acid
CID 122041364
N-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 61270362

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (CID 122041410) is 2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NCc2cnn(-c3ccc(Cl)cc3)c2)C1.
What is the InChIKey of 2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is HIKJDLAODNPUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c21-16-3-5-18(6-4-16)25-12-15(10-23-25)9-22-17-7-19(8-17)24(13-20(26)27)11-14-1-2-14/h3-6,10,12,14,17,19,22H,1-2,7-9,11,13H2,(H,26,27).
What are the key properties of 2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 388.90 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 122041410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).