[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid

C17H22ClN5O3 — CID 118023775

IUPAC[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid
SMILESCCCN(CCC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl)C(=O)O
InChIInChI=1S/C17H22ClN5O3/c1-3-9-21(17(25)26)10-7-15(24)22(4-2)14-12-23(20-16(14)18)13-6-5-8-19-11-13/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,25,26)
InChIKeyDPHGZGICNYVOPD-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.05
Rot. Bonds8

About [3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid

[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid (PubChem CID 118023775) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is [3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid.

Molecular Properties

Compound Name[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid
PubChem CID118023775
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Name[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid
SMILESCCCN(CCC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl)C(=O)O
InChIInChI=1S/C17H22ClN5O3/c1-3-9-21(17(25)26)10-7-15(24)22(4-2)14-12-23(20-16(14)18)13-6-5-8-19-11-13/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,25,26)
InChIKeyDPHGZGICNYVOPD-UHFFFAOYSA-N
XLogP3.05
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-N'-ethyl-N-methylbutanediamide
CID 118022786
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-[cyclopropylmethylsulfonyl(methyl)amino]-N-ethylpropanamide
CID 90307188
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluorobutanamide
CID 118023947
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2-oxopyrrolidin-1-yl)propanamide
CID 118023676
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1-methyl-2-oxoazetidin-3-yl)propanamide
CID 118023439
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanyl-N-propylpropanamide
CID 129156294
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-[(E)-3,3,3-trifluoroprop-1-enyl]sulfanylpropanamide
CID 86700615
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
CID 123192126
N-[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-4,4,4-trifluoro-2-methylbutanamide
CID 118023218
(4E)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4-(2,2,2-trifluoroethoxyimino)pentanamide
CID 118032679
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-3-oxoheptanamide
CID 118023098
(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid
CID 118897497

Frequently Asked Questions

What is the IUPAC name of [3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid?
The IUPAC name of [3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid (CID 118023775) is [3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid.
What is the SMILES notation for [3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid?
The canonical SMILES for [3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid is CCCN(CCC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl)C(=O)O.
What is the InChIKey of [3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid?
The InChIKey is DPHGZGICNYVOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3/c1-3-9-21(17(25)26)10-7-15(24)22(4-2)14-12-23(20-16(14)18)13-6-5-8-19-11-13/h5-6,8,11-12H,3-4,7,9-10H2,1-2H3,(H,25,26).
What are the key properties of [3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid?
[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid has a molecular weight of 379.85 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid is sourced from PubChem (CID 118023775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).